(1S)-N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

C24H27FN6O — CID 97261642

IUPAC(1S)-N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCCCCOc1ccc(-c2nn(-c3ccccc3)cc2CN[C@@H](C)c2ncn[nH]2)cc1F
InChIInChI=1S/C24H27FN6O/c1-3-4-12-32-22-11-10-18(13-21(22)25)23-19(14-26-17(2)24-27-16-28-29-24)15-31(30-23)20-8-6-5-7-9-20/h5-11,13,15-17,26H,3-4,12,14H2,1-2H3,(H,27,28,29)/t17-/m0/s1
InChIKeyGJBQVVPTAROJPZ-KRWDZBQOSA-N
MW434.52 g/mol
LogP4.83
Rot. Bonds10

About (1S)-N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

(1S)-N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 97261642) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is (1S)-N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID97261642
Molecular FormulaC24H27FN6O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name(1S)-N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCCCCOc1ccc(-c2nn(-c3ccccc3)cc2CN[C@@H](C)c2ncn[nH]2)cc1F
InChIInChI=1S/C24H27FN6O/c1-3-4-12-32-22-11-10-18(13-21(22)25)23-19(14-26-17(2)24-27-16-28-29-24)15-31(30-23)20-8-6-5-7-9-20/h5-11,13,15-17,26H,3-4,12,14H2,1-2H3,(H,27,28,29)/t17-/m0/s1
InChIKeyGJBQVVPTAROJPZ-KRWDZBQOSA-N
XLogP4.83
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 18227355
[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanamine;hydrochloride
CID 155977757
(5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109573
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106281876
N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886550
N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886572
(5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
CID 19110258
2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid
CID 120913301
5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269168
3-butyl-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4143946
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103952905
(5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 19109427

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of (1S)-N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 97261642) is (1S)-N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for (1S)-N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for (1S)-N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2CN[C@@H](C)c2ncn[nH]2)cc1F.
What is the InChIKey of (1S)-N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is GJBQVVPTAROJPZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27FN6O/c1-3-4-12-32-22-11-10-18(13-21(22)25)23-19(14-26-17(2)24-27-16-28-29-24)15-31(30-23)20-8-6-5-7-9-20/h5-11,13,15-17,26H,3-4,12,14H2,1-2H3,(H,27,28,29)/t17-/m0/s1.
What are the key properties of (1S)-N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
(1S)-N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 434.52 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 97261642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).